methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 425473
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(Cc1cc(O)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C24H26N2O5S2/c1-15-9-16(2)11-18(10-15)25-33(29,30)24-22(23(28)31-3)20-7-8-26(14-21(20)32-24)13-17-5-4-6-19(27)12-17/h4-6,9-12,25,27H,7-8,13-14H2,1-3H3
• InChIKey: MYWHDFQIJHRFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-(3-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.162411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4690146
• LogD (pH = 7.4): 4.0810037
• Log P: 4.444117
• 摩尔折射率: 129.4935 cm^3
• 极化性: 50.146465 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.34
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5